B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_default _audit_creation_method 'JANA98' _journal_date_recd_electronic 1999-04-01 _journal_date_accepted 1999-08-05 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2000 _journal_volume 56 _journal_issue 1 _journal_page_first 17 _journal_page_last 21 _journal_paper_doi https://doi.org/10.1107/s0108768199010629 _journal_paper_category FA _publ_contact_author 'Friese, K.' _publ_contact_author_address ; Departamento de Fisica de la Materia Condensada Universidad del Pais Vasco Apdo. 644 48080 Bilbao Spain ; _publ_contact_author_email 'wmbfrxxk@lg.ehu.es' _publ_contact_author_fax '0034 94 4648500' _publ_contact_author_phone '0034 94 946012000-2474' _publ_section_title ;Incommensurately modulated phase of Rb~2~CoBr~4~ at 295K and 200 K ; loop_ _publ_author_name _publ_author_address 'Friese, K.' ; Departamento de F\'isica de la Materia Condensada Universidad del Pa\'is Vasco Apartado 644 48080 Bilbao Spain ; 'Madariaga, G.' ; Departamento de F\'isica de la Materia Condensada Universidad del Pa\'is Vasco Apartado 644 48080 Bilbao Spain ; 'Breczewski, T.' ; Departamento F\'isica Aplicada II Universidad del Pa\'is Vasco Apartado 644 48080 Bilbao Spain ; data_rcb110 _chemical_name_systematic ;Rubidium Tetra Bromo Cobaltate ; _chemical_name_common ? _chemical_formula_moiety Rb2CoBr4 _chemical_formula_sum 'Br2 Co0.50 Rb' _chemical_formula_weight 274.76 _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P n a m' _space_group_name_Hall '-P 2c -2n' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,-z+1/2 4 -x+1/2,y+1/2,-z 5 -x,-y,-z 6 x,y,-z-1/2 7 -x-1/2,y-1/2,z-1/2 8 x-1/2,-y-1/2,z _cell_length_a 9.732(3) _cell_length_b 13.328(4) _cell_length_c 7.654(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 992.8(6) _cell_measurement_reflns_used 1204 _cell_measurement_theta_min 2 _cell_measurement_theta_max 40 _exptl_crystal_type_of_structure cryst _exptl_crystal_description irregular _exptl_crystal_colour blue-green _exptl_crystal_size_max .12 _exptl_crystal_size_mid .08 _exptl_crystal_size_min .02 _exptl_crystal_density_diffrn 3.676 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 964 _exptl_absorpt_coefficient_mu 27.482 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'XRED (STOE & CIE GmbH, 1998)' _exptl_absorpt_correction_T_min .0239 _exptl_absorpt_correction_T_max .0692 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'Imaging plate' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 2800 _diffrn_reflns_av_R_equivalents .1238 _diffrn_reflns_av_unetI/netI .0894 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 19.53 _diffrn_reflns_theta_full 19.53 _diffrn_measured_fraction_theta_max .892 _diffrn_measured_fraction_theta_full .892 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 5 _reflns_number_total 477 _reflns_number_gt 286 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all .0778 _refine_ls_R_factor_gt .0414 _refine_ls_wR_factor_ref .1003 _refine_ls_goodness_of_fit_ref .810 _refine_ls_restrained_S_all .810 _refine_ls_number_reflns 477 _refine_ls_number_parameters 40 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max .000 _refine_ls_shift/su_mean .000 _refine_diff_density_max .663 _refine_diff_density_min -.825 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Co' 'Co' .3494 .9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rb' 'Rb' -.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'STOE IPDS' _computing_cell_refinement 'STOE IPDS' _computing_data_reduction 'X-RED (STOE & CIE, GmbH 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Rb1 Rb .0149(3) .6764(3) .25 .0570(9) Rb2 Rb .3712(3) .4028(3) .25 .0810(10) Co1 Co .7742(4) .4231(3) .25 .0390(10) Br1 Br .0183(3) .4149(3) .25 .0870(10) Br2 Br .6802(4) .5881(3) .25 .101(2) Br3 Br .6840(3) .3414(2) .5013(3) .1020(10) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rb1 .043(2) .052(2) .076(2) -.0016(18) .000 .000 Rb2 .046(2) .127(3) .087(2) -.001(3) .000 .000 Co1 .034(2) .041(3) .0400(19) -.002(2) .000 .000 Br1 .036(2) .074(3) .151(3) .011(2) .000 .000 Br2 .052(2) .048(2) .202(4) .011(2) .000 .000 Br3 .0781(18) .165(3) .0627(14) -.042(2) -.0134(13) .0546(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rb1 Br2 1_455 3.464(5) . Rb1 Br1 . 3.486(5) . Rb1 Br3 4_556 3.494(4) . Rb1 Br3 7_665 3.494(4) . Rb1 Br3 5_666 3.502(4) . Rb1 Br3 2_664 3.502(4) . Rb1 Br2 3_465 3.527(5) . Rb1 Br1 5_565 4.029(2) . Rb1 Br1 5_566 4.029(2) . Rb1 Co1 1_455 4.109(5) . Rb1 Rb2 7_666 4.998(4) . Rb1 Rb2 7_665 4.998(4) . Rb2 Br1 . 3.439(5) . Rb2 Br3 . 3.693(4) . Rb2 Br3 6_556 3.693(4) . Rb2 Br2 5_665 3.8615(16) . Rb2 Br2 5_666 3.8615(16) . Rb2 Br2 . 3.891(5) . Rb2 Co1 . 3.931(5) . Rb2 Br3 5_666 3.941(5) . Rb2 Br3 2_664 3.941(5) . Rb2 Rb1 7_655 4.998(4) . Rb2 Rb1 7_656 4.998(4) . Co1 Br2 . 2.381(5) . Co1 Br3 6_556 2.378(3) . Co1 Br3 . 2.378(3) . Co1 Br1 1_655 2.378(5) . Co1 Rb1 1_655 4.109(5) . Br1 Co1 1_455 2.378(5) . Br1 Rb1 5_565 4.029(2) . Br1 Rb1 5_566 4.029(2) . Br2 Rb1 1_655 3.464(5) . Br2 Rb1 3_565 3.527(5) . Br2 Rb2 5_665 3.8615(16) . Br2 Rb2 5_666 3.8615(16) . Br3 Rb1 7_656 3.494(4) . Br3 Rb1 5_666 3.502(4) . Br3 Rb2 5_666 3.941(5) . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br2 Rb1 Br1 1_455 . 70.66(10) ? Br2 Rb1 Br3 1_455 4_556 72.11(9) ? Br1 Rb1 Br3 . 4_556 129.39(10) ? Br2 Rb1 Br3 1_455 7_665 72.11(9) ? Br1 Rb1 Br3 . 7_665 129.39(10) ? Br3 Rb1 Br3 4_556 7_665 66.03(11) ? Br2 Rb1 Br3 1_455 5_666 139.79(7) ? Br1 Rb1 Br3 . 5_666 85.65(9) ? Br3 Rb1 Br3 4_556 5_666 102.13(8) ? Br3 Rb1 Br3 7_665 5_666 143.37(10) ? Br2 Rb1 Br3 1_455 2_664 139.79(7) ? Br1 Rb1 Br3 . 2_664 85.65(9) ? Br3 Rb1 Br3 4_556 2_664 143.37(10) ? Br3 Rb1 Br3 7_665 2_664 102.13(8) ? Br3 Rb1 Br3 5_666 2_664 65.86(10) ? Br2 Rb1 Br2 1_455 3_465 137.01(12) ? Br1 Rb1 Br2 . 3_465 152.33(13) ? Br3 Rb1 Br2 4_556 3_465 72.10(9) ? Br3 Rb1 Br2 7_665 3_465 72.10(9) ? Br3 Rb1 Br2 5_666 3_465 71.27(9) ? Br3 Rb1 Br2 2_664 3_465 71.27(9) ? Br2 Rb1 Br1 1_455 5_565 79.74(6) ? Br1 Rb1 Br1 . 5_565 72.47(7) ? Br3 Rb1 Br1 4_556 5_565 131.55(9) ? Br3 Rb1 Br1 7_665 5_565 68.17(7) ? Br3 Rb1 Br1 5_666 5_565 124.26(10) ? Br3 Rb1 Br1 2_664 5_565 61.97(6) ? Br2 Rb1 Br1 3_465 5_565 107.78(6) ? Br2 Rb1 Br1 1_455 5_566 79.74(6) ? Br1 Rb1 Br1 . 5_566 72.47(7) ? Br3 Rb1 Br1 4_556 5_566 68.17(7) ? Br3 Rb1 Br1 7_665 5_566 131.55(9) ? Br3 Rb1 Br1 5_666 5_566 61.97(6) ? Br3 Rb1 Br1 2_664 5_566 124.26(10) ? Br2 Rb1 Br1 3_465 5_566 107.78(6) ? Br1 Rb1 Br1 5_565 5_566 143.58(13) ? Br2 Rb1 Co1 1_455 1_455 35.36(8) ? Br1 Rb1 Co1 . 1_455 35.30(8) ? Br3 Rb1 Co1 4_556 1_455 101.60(9) ? Br3 Rb1 Co1 7_665 1_455 101.60(9) ? Br3 Rb1 Co1 5_666 1_455 114.91(9) ? Br3 Rb1 Co1 2_664 1_455 114.91(9) ? Br2 Rb1 Co1 3_465 1_455 172.37(12) ? Br1 Rb1 Co1 5_565 1_455 72.91(6) ? Br1 Rb1 Co1 5_566 1_455 72.91(6) ? Br2 Rb1 Rb2 1_455 7_666 114.44(6) ? Br1 Rb1 Rb2 . 7_666 126.99(6) ? Br3 Rb1 Rb2 4_556 7_666 47.60(6) ? Br3 Rb1 Rb2 7_665 7_666 99.21(10) ? Br3 Rb1 Rb2 5_666 7_666 55.89(7) ? Br3 Rb1 Rb2 2_664 7_666 105.77(8) ? Br2 Rb1 Rb2 3_465 7_666 50.32(5) ? Br1 Rb1 Rb2 5_565 7_666 158.05(9) ? Br1 Rb1 Rb2 5_566 7_666 58.18(6) ? Co1 Rb1 Rb2 1_455 7_666 128.49(5) ? Br2 Rb1 Rb2 1_455 7_665 114.44(6) ? Br1 Rb1 Rb2 . 7_665 126.99(6) ? Br3 Rb1 Rb2 4_556 7_665 99.21(10) ? Br3 Rb1 Rb2 7_665 7_665 47.60(6) ? Br3 Rb1 Rb2 5_666 7_665 105.77(8) ? Br3 Rb1 Rb2 2_664 7_665 55.89(7) ? Br2 Rb1 Rb2 3_465 7_665 50.32(5) ? Br1 Rb1 Rb2 5_565 7_665 58.18(6) ? Br1 Rb1 Rb2 5_566 7_665 158.05(9) ? Co1 Rb1 Rb2 1_455 7_665 128.49(5) ? Rb2 Rb1 Rb2 7_666 7_665 99.94(10) ? Br1 Rb2 Br3 . . 146.50(7) ? Br1 Rb2 Br3 . 6_556 146.50(7) ? Br3 Rb2 Br3 . 6_556 62.77(10) ? Br1 Rb2 Br2 . 5_665 82.48(7) ? Br3 Rb2 Br2 . 5_665 129.04(10) ? Br3 Rb2 Br2 6_556 5_665 66.28(7) ? Br1 Rb2 Br2 . 5_666 82.48(7) ? Br3 Rb2 Br2 . 5_666 66.27(7) ? Br3 Rb2 Br2 6_556 5_666 129.04(10) ? Br2 Rb2 Br2 5_665 5_666 164.68(14) ? Br1 Rb2 Br2 . . 137.93(16) ? Br3 Rb2 Br2 . . 60.23(8) ? Br3 Rb2 Br2 6_556 . 60.23(8) ? Br2 Rb2 Br2 5_665 . 94.60(8) ? Br2 Rb2 Br2 5_666 . 94.60(8) ? Br1 Rb2 Co1 . . 173.37(16) ? Br3 Rb2 Co1 . . 36.18(5) ? Br3 Rb2 Co1 6_556 . 36.18(5) ? Br2 Rb2 Co1 5_665 . 97.30(7) ? Br2 Rb2 Co1 5_666 . 97.30(7) ? Br2 Rb2 Co1 . . 35.44(8) ? Br1 Rb2 Br3 . 5_666 79.82(10) ? Br3 Rb2 Br3 . 5_666 93.02(9) ? Br3 Rb2 Br3 6_556 5_666 123.76(11) ? Br2 Rb2 Br3 5_665 5_666 115.72(12) ? Br2 Rb2 Br3 5_666 5_666 58.43(7) ? Br2 Rb2 Br3 . 5_666 63.68(8) ? Co1 Rb2 Br3 . 5_666 94.39(10) ? Br1 Rb2 Br3 . 2_664 79.82(10) ? Br3 Rb2 Br3 . 2_664 123.77(11) ? Br3 Rb2 Br3 6_556 2_664 93.02(9) ? Br2 Rb2 Br3 5_665 2_664 58.43(7) ? Br2 Rb2 Br3 5_666 2_664 115.72(12) ? Br2 Rb2 Br3 . 2_664 63.68(8) ? Co1 Rb2 Br3 . 2_664 94.39(10) ? Br3 Rb2 Br3 5_666 2_664 57.77(9) ? Br1 Rb2 Rb1 . 7_655 104.46(8) ? Br3 Rb2 Rb1 . 7_655 94.71(9) ? Br3 Rb2 Rb1 6_556 7_655 44.33(6) ? Br2 Rb2 Rb1 5_665 7_655 44.67(7) ? Br2 Rb2 Rb1 5_666 7_655 143.76(12) ? Br2 Rb2 Rb1 . 7_655 102.23(7) ? Co1 Rb2 Rb1 . 7_655 79.65(7) ? Br3 Rb2 Rb1 5_666 7_655 157.27(9) ? Br3 Rb2 Rb1 2_664 7_655 100.52(5) ? Br1 Rb2 Rb1 . 7_656 104.46(8) ? Br3 Rb2 Rb1 . 7_656 44.33(6) ? Br3 Rb2 Rb1 6_556 7_656 94.71(9) ? Br2 Rb2 Rb1 5_665 7_656 143.76(12) ? Br2 Rb2 Rb1 5_666 7_656 44.67(7) ? Br2 Rb2 Rb1 . 7_656 102.23(7) ? Co1 Rb2 Rb1 . 7_656 79.65(7) ? Br3 Rb2 Rb1 5_666 7_656 100.52(5) ? Br3 Rb2 Rb1 2_664 7_656 157.27(9) ? Rb1 Rb2 Rb1 7_655 7_656 99.94(10) ? Br1 Rb2 Rb1 . . 43.76(9) ? Br3 Rb2 Rb1 . . 136.78(10) ? Br3 Rb2 Rb1 6_556 . 136.78(10) ? Br2 Rb2 Rb1 5_665 . 83.57(8) ? Br2 Rb2 Rb1 5_666 . 83.57(8) ? Br2 Rb2 Rb1 . . 94.17(11) ? Co1 Rb2 Rb1 . . 129.61(12) ? Br3 Rb2 Rb1 5_666 . 43.88(6) ? Br3 Rb2 Rb1 2_664 . 43.88(6) ? Rb1 Rb2 Rb1 7_655 . 126.18(4) ? Rb1 Rb2 Rb1 7_656 . 126.18(4) ? Br2 Co1 Br3 . 6_556 106.33(14) ? Br2 Co1 Br3 . . 106.33(14) ? Br3 Co1 Br3 6_556 . 108.0(2) ? Br2 Co1 Br1 . 1_655 115.25(19) ? Br3 Co1 Br1 6_556 1_655 110.32(13) ? Br3 Co1 Br1 . 1_655 110.32(13) ? Br2 Co1 Rb2 . . 71.36(13) ? Br3 Co1 Rb2 6_556 . 66.45(10) ? Br3 Co1 Rb2 . . 66.45(10) ? Br1 Co1 Rb2 1_655 . 173.40(17) ? Br2 Co1 Rb1 . 1_655 57.35(12) ? Br3 Co1 Rb1 6_556 1_655 125.91(10) ? Br3 Co1 Rb1 . 1_655 125.92(10) ? Br1 Co1 Rb1 1_655 1_655 57.89(12) ? Rb2 Co1 Rb1 . 1_655 128.71(12) ? Co1 Br1 Rb2 1_455 . 179.98(15) ? Co1 Br1 Rb1 1_455 . 86.81(14) ? Rb2 Br1 Rb1 . . 93.22(13) ? Co1 Br1 Rb1 1_455 5_565 86.21(7) ? Rb2 Br1 Rb1 . 5_565 93.78(7) ? Rb1 Br1 Rb1 . 5_565 107.54(7) ? Co1 Br1 Rb1 1_455 5_566 86.21(7) ? Rb2 Br1 Rb1 . 5_566 93.78(7) ? Rb1 Br1 Rb1 . 5_566 107.54(7) ? Rb1 Br1 Rb1 5_565 5_566 143.58(13) ? Co1 Br2 Rb1 . 1_655 87.28(14) ? Co1 Br2 Rb1 . 3_565 175.46(17) ? Rb1 Br2 Rb1 1_655 3_565 97.26(10) ? Co1 Br2 Rb2 . 5_665 94.52(9) ? Rb1 Br2 Rb2 1_655 5_665 96.38(7) ? Rb1 Br2 Rb2 3_565 5_665 85.01(8) ? Co1 Br2 Rb2 . 5_666 94.52(9) ? Rb1 Br2 Rb2 1_655 5_666 96.38(7) ? Rb1 Br2 Rb2 3_565 5_666 85.01(8) ? Rb2 Br2 Rb2 5_665 5_666 164.67(14) ? Co1 Br2 Rb2 . . 73.20(13) ? Rb1 Br2 Rb2 1_655 . 160.49(13) ? Rb1 Br2 Rb2 3_565 . 102.25(11) ? Rb2 Br2 Rb2 5_665 . 85.40(8) ? Rb2 Br2 Rb2 5_666 . 85.40(8) ? Co1 Br3 Rb1 . 7_656 158.96(14) ? Co1 Br3 Rb1 . 5_666 99.34(11) ? Rb1 Br3 Rb1 7_656 5_666 97.16(7) ? Co1 Br3 Rb2 . . 77.37(11) ? Rb1 Br3 Rb2 7_656 . 88.08(9) ? Rb1 Br3 Rb2 5_666 . 171.06(13) ? Co1 Br3 Rb2 . 5_666 92.58(13) ? Rb1 Br3 Rb2 7_656 5_666 101.86(9) ? Rb1 Br3 Rb2 5_666 5_666 84.86(9) ? Rb2 Br3 Rb2 . 5_666 86.98(9) ? data_rbcobr _chemical_formula_sum 'Rb2 Co1 Br4' _chemical_formula_weight 549.5 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ P:Pnam:-1ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1+1/2,x2+1/2,-x3,-x4+1/2 4 x1+1/2,-x2+1/2,-x3+1/2,x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3+1/2,x4+1/2 7 x1+1/2,-x2+1/2,x3,x4+1/2 7 -x1+1/2,x2+1/2,x3+1/2,-x4 _cell_length_a 9.691(4) _cell_length_b 13.278(5) _cell_length_c 7.630(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 981.8(16) _cell_formula_units_Z 4 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.31 0.0 0.0 _cell_measurement_reflns_used 707 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 45 _cell_measurement_temperature 200 _exptl_crystal_type_of_structure mod _exptl_crystal_description irregular _exptl_crystal_colour blue-green _exptl_crystal_size_max .12 _exptl_crystal_size_mid .08 _exptl_crystal_size_min .02 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 3.717 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_F_000 964 _exptl_absorpt_coefficient_mu 27.79 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'XRED (STOE & CIE GmbH, 1998)' _exptl_absorpt_correction_T_min .0239 _exptl_absorpt_correction_T_max .0692 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_measurement_device_type 'IPDS Stoe' _diffrn_measurement_device 'imaging plate system' _diffrn_measurement_method 'theta-dependant' _diffrn_reflns_number 15154 _diffrn_reflns_av_R_equivalents .4847 _diffrn_reflns_av_unetI/netI .3148 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_max 23.82 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 5 _reflns_number_total 1849 _reflns_number_gt 309 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_all .0515 _refine_ls_R_factor_gt .2971 _refine_ls_wR_factor_all .0375 _refine_ls_goodness_of_fit_all 1.77 _refine_ls_goodness_of_fit_gt .88 _refine_ls_number_reflns 1849 _refine_ls_number_parameters 56 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(F)' _refine_ls_shift/su_max .0001 _refine_ls_shift/su_mean .0000 _refine_diff_density_max 5.43 _refine_diff_density_min -6.05 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_all _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 695 255 0.1584 0.0477 0.0399 Sat1 '1st-order satellites' 1154 54 0.5557 0.0838 0.2518 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Rb -.939 2.968 International_Tables_Vol_C Co .349 .972 International_Tables_Vol_C Br -.290 2.460 International_Tables_Vol_C _computing_data_collection 'STOE IPDS' _computing_cell_refinement 'STOE IPDS' _computing_structure_solution ? _computing_structure_refinement 'JANA98 (Petricek & Dusek,1998)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy Rb1 Rb .0132(4) .6755(3) .25 .038(2) 1 Rb2 Rb .3736(5) .4025(4) .25 .063(2) 1 Co Co .7760(4) .4232(4) .25 .035(2) 1 Br1 Br 1.0196(4) .4160(4) .25 .056(3) 1 Br2 Br .6771(4) .5864(4) .25 .050(3) 1 Br3 Br .6870(4) .3395(3) .5003(6) .062(2) 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rb1 .033(2) .036(2) .043(3) -.002(2) 0 0 Rb2 .045(3) .098(5) .044(4) .007(3) 0 0 Co .037(3) .046(4) .020(3) .003(3) 0 0 Br1 .035(3) .066(4) .068(6) .003(3) 0 0 Br2 .033(3) .045(3) .071(8) .005(3) 0 0 Br3 .063(3) .090(5) .033(2) -.030(4) -.005(3) .028(3) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.31 0.0 0.0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Rb1x1 Rb1 x 1 Rb1y1 Rb1 y 1 Rb1z1 Rb1 z 1 Rb2x1 Rb2 x 1 Rb2y1 Rb2 y 1 Rb2z1 Rb2 z 1 Cox1 Co x 1 Coy1 Co y 1 Coz1 Co z 1 Br1x1 Br1 x 1 Br1y1 Br1 y 1 Br1z1 Br1 z 1 Br2x1 Br2 x 1 Br2y1 Br2 y 1 Br2z1 Br2 z 1 Br3x1 Br3 x 1 Br3y1 Br3 y 1 Br3z1 Br3 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Rb1x1 0.0 0.0 Rb1y1 0.0 0.0 Rb1z1 0.016(2) -0.002(2) Rb2x1 0.0 0.0 Rb2y1 0.0 0.0 Rb2z1 -0.012(2) 0.013(2) Cox1 0.0 0.0 Coy1 0.0 0.0 Coz1 -0.009(2) -0.005(2) Br1x1 0.0 0.0 Br1y1 0.0 0.0 Br1z1 -0.042(2) -0.006(2) Br2x1 0.0 0.0 Br2y1 0.0 0.0 Br2z1 -0.011(3) -0.062(2) Br3x1 0.008(4) -0.013(1) Br3y1 0.002(1) 0.0315(7) Br3z1 -0.005(2) 0.020(1)